3T1
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | doub | 1.21Å | 1.25Å | |
C1 | C2 | sing | 1.50Å | 1.54Å | |
C3 | C2 | sing | 1.53Å | 1.53Å | |
C3 | C12 | sing | 1.51Å | 1.53Å | |
C4 | C3 | sing | 1.53Å | 1.55Å | |
N5 | C25 | sing | 1.36Å | 1.36Å | |
C6 | C26 | sing | 1.38Å | 1.43Å | Aromatic |
C7 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
C8 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
C9 | C27 | sing | 1.39Å | 1.42Å | Aromatic |
N10 | C11 | sing | 1.45Å | 1.51Å | |
C11 | C28 | sing | 1.51Å | 1.54Å | |
C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
C12 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
C18 | C11 | sing | 1.51Å | 1.55Å | |
C18 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
C20 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
C20 | CL1 | sing | 1.74Å | 1.74Å | |
C21 | C20 | doub | 1.39Å | 1.43Å | Aromatic |
O21 | C21 | sing | 1.36Å | 1.37Å | |
C22 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
C22 | C23 | doub | 1.39Å | 1.42Å | Aromatic |
O22 | C22 | sing | 1.36Å | 1.40Å | |
O22 | C24 | sing | 1.43Å | 1.44Å | |
C23 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
C25 | C4 | sing | 1.52Å | 1.54Å | |
C25 | C28 | doub | 1.34Å | 1.41Å | |
C26 | N5 | sing | 1.39Å | 1.36Å | |
C27 | N10 | sing | 1.39Å | 1.36Å | |
C27 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
C28 | C1 | sing | 1.41Å | 1.40Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H2A | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C4 | H4A | sing | 1.09Å | 1.10Å | |
N5 | H61 | sing | 0.97Å | 1.00Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
N10 | HN10 | sing | 0.97Å | 1.00Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C19 | H19 | sing | 1.08Å | 1.08Å | |
O21 | HO21 | sing | 0.97Å | 0.95Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C24 | H24 | sing | 1.09Å | 1.10Å | |
C24 | H24A | sing | 1.09Å | 1.10Å | |
C24 | H24B | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | C2 | 116.7° | 118.8° |
O1 | C1 | C28 | 121.2° | 118.8° |
C1 | C2 | C3 | 109.5° | 108.7° |
C2 | C1 | C28 | 121.4° | 122.4° |
C1 | C2 | H2 | 109.4° | 109.6° |
C1 | C2 | H2A | 109.4° | 109.6° |
C2 | C3 | C12 | 113.7° | 109.8° |
C2 | C3 | C4 | 112.3° | 107.7° |
C3 | C2 | H2 | 109.5° | 109.6° |
C3 | C2 | H2A | 109.4° | 109.8° |
C2 | C3 | H3 | 106.7° | 109.8° |
C12 | C3 | C4 | 110.5° | 109.8° |
C3 | C12 | C13 | 122.0° | 120.0° |
C3 | C12 | C17 | 117.8° | 120.0° |
C12 | C3 | H3 | 106.6° | 109.8° |
C3 | C4 | C25 | 109.5° | 109.9° |
C4 | C3 | H3 | 106.4° | 109.9° |
C3 | C4 | H4 | 109.5° | 109.4° |
C3 | C4 | H4A | 109.5° | 109.4° |
N5 | C25 | C4 | 109.2° | 114.6° |
N5 | C25 | C28 | 127.1° | 125.1° |
C25 | N5 | C26 | 131.7° | 124.7° |
C25 | N5 | H61 | 114.2° | 117.7° |
C26 | C6 | C7 | 121.0° | 119.4° |
C6 | C26 | N5 | 113.3° | 122.3° |
C6 | C26 | C27 | 119.7° | 120.4° |
C26 | C6 | H6 | 119.5° | 120.3° |
C6 | C7 | C8 | 118.3° | 120.3° |
C7 | C6 | H6 | 119.5° | 120.3° |
C6 | C7 | H7 | 120.8° | 119.9° |
C7 | C8 | C9 | 121.3° | 120.3° |
C8 | C7 | H7 | 120.9° | 119.9° |
C7 | C8 | H8 | 119.4° | 119.8° |
C8 | C9 | C27 | 120.1° | 119.7° |
C9 | C8 | H8 | 119.4° | 119.9° |
C8 | C9 | H9 | 119.9° | 120.3° |
C9 | C27 | N10 | 115.5° | 121.5° |
C9 | C27 | C26 | 119.6° | 119.8° |
C27 | C9 | H9 | 119.9° | 120.0° |
N10 | C11 | C28 | 111.5° | 114.3° |
N10 | C11 | C18 | 104.6° | 108.5° |
C11 | N10 | C27 | 121.1° | 121.5° |
C11 | N10 | HN10 | 106.5° | 119.4° |
N10 | C11 | H11 | 110.9° | 108.5° |
C28 | C11 | C18 | 109.0° | 108.5° |
C11 | C28 | C25 | 126.9° | 125.9° |
C11 | C28 | C1 | 113.3° | 113.8° |
C28 | C11 | H11 | 110.4° | 108.6° |
C13 | C12 | C17 | 120.3° | 120.0° |
C12 | C13 | C14 | 119.0° | 120.0° |
C12 | C13 | H13 | 120.5° | 120.0° |
C12 | C17 | C16 | 119.9° | 120.0° |
C12 | C17 | H17 | 120.0° | 120.0° |
C13 | C14 | C15 | 121.3° | 120.0° |
C14 | C13 | H13 | 120.5° | 120.1° |
C13 | C14 | H14 | 119.4° | 120.0° |
C14 | C15 | C16 | 119.8° | 120.0° |
C15 | C14 | H14 | 119.3° | 120.0° |
C14 | C15 | H15 | 120.1° | 119.9° |
C15 | C16 | C17 | 119.6° | 120.0° |
C16 | C15 | H15 | 120.1° | 120.0° |
C15 | C16 | H16 | 120.2° | 120.0° |
C17 | C16 | H16 | 120.2° | 120.0° |
C16 | C17 | H17 | 120.0° | 120.0° |
C11 | C18 | C19 | 123.5° | 120.0° |
C11 | C18 | C23 | 117.2° | 119.9° |
C18 | C11 | H11 | 110.3° | 108.3° |
C18 | C19 | C20 | 120.6° | 120.2° |
C19 | C18 | C23 | 119.2° | 120.1° |
C18 | C19 | H19 | 119.7° | 119.9° |
C19 | C20 | CL1 | 117.8° | 120.0° |
C19 | C20 | C21 | 119.5° | 120.0° |
C20 | C19 | H19 | 119.7° | 119.9° |
CL1 | C20 | C21 | 122.7° | 120.0° |
C20 | C21 | O21 | 124.5° | 120.1° |
C20 | C21 | C22 | 120.4° | 119.9° |
O21 | C21 | C22 | 115.1° | 120.0° |
C21 | O21 | HO21 | 109.5° | 114.0° |
C21 | C22 | C23 | 119.5° | 119.8° |
C21 | C22 | O22 | 119.2° | 120.1° |
C23 | C22 | O22 | 121.3° | 120.0° |
C22 | C23 | C18 | 120.8° | 120.0° |
C22 | C23 | H23 | 119.6° | 120.0° |
C22 | O22 | C24 | 108.6° | 117.0° |
O22 | C24 | H24 | 109.5° | 109.5° |
O22 | C24 | H24A | 109.4° | 109.5° |
O22 | C24 | H24B | 109.5° | 109.4° |
C18 | C23 | H23 | 119.6° | 120.0° |
C4 | C25 | C28 | 123.6° | 120.3° |
C25 | C4 | H4 | 109.5° | 109.4° |
C25 | C4 | H4A | 109.5° | 109.3° |
C25 | C28 | C1 | 119.6° | 120.3° |
N5 | C26 | C27 | 127.0° | 117.2° |
C26 | N5 | H61 | 114.2° | 117.6° |
N10 | C27 | C26 | 124.9° | 118.7° |
C27 | N10 | HN10 | 106.5° | 119.1° |
H2 | C2 | H2A | 109.5° | 109.6° |
H4 | C4 | H4A | 109.5° | 109.4° |
H24 | C24 | H24A | 109.5° | 109.5° |
H24 | C24 | H24B | 109.5° | 109.5° |
H24A | C24 | H24B | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | C2 | C28 | 170.9° | 179.7° |
O1 | C1 | C2 | C3 | 155.2° | 152.4° |
O1 | C1 | C28 | C11 | 0.6° | 0.8° |
O1 | C1 | C28 | C25 | 176.9° | 179.6° |
O1 | C1 | C2 | H2 | 35.2° | 32.6° |
O1 | C1 | C2 | H2A | 84.8° | 87.7° |
C1 | C2 | C3 | H2 | 120.0° | 119.7° |
C1 | C2 | C3 | H2A | 120.0° | 119.8° |
C1 | C2 | C3 | C12 | 178.4° | 176.0° |
C1 | C2 | C3 | C4 | 55.1° | 56.4° |
C2 | C1 | C28 | C11 | 169.9° | 179.5° |
C2 | C1 | C28 | C25 | 6.3° | 0.1° |
C1 | C2 | H2 | H2A | 120.0° | 120.3° |
C1 | C2 | C3 | H3 | 61.1° | 63.2° |
C2 | C3 | C12 | C4 | 127.4° | 118.3° |
C2 | C3 | C12 | H3 | 117.3° | 120.8° |
C2 | C3 | C4 | H3 | 116.4° | 119.5° |
C2 | C3 | C12 | C13 | 74.0° | 120.0° |
C2 | C3 | C12 | C17 | 107.8° | 59.8° |
C2 | C3 | C4 | C25 | 49.1° | 60.0° |
C3 | C2 | C1 | C28 | 33.9° | 27.9° |
C3 | C2 | H2 | H2A | 120.0° | 120.5° |
C2 | C3 | C4 | H4 | 169.1° | 179.9° |
C2 | C3 | C4 | H4A | 70.9° | 60.1° |
C12 | C3 | C4 | H3 | 115.4° | 120.9° |
C3 | C12 | C13 | C17 | 178.2° | 179.8° |
C3 | C12 | C13 | C14 | 177.0° | 179.9° |
C3 | C12 | C17 | C16 | 179.3° | 179.8° |
C12 | C3 | C4 | C25 | 177.3° | 179.5° |
C12 | C3 | C2 | H2 | 58.4° | 64.3° |
C12 | C3 | C2 | H2A | 61.6° | 56.2° |
C12 | C3 | C4 | H4 | 62.7° | 60.4° |
C12 | C3 | C4 | H4A | 57.3° | 59.5° |
C3 | C12 | C13 | H13 | 3.0° | 0.0° |
C3 | C12 | C17 | H17 | 0.7° | 0.1° |
C3 | C4 | C25 | N5 | 155.0° | 147.4° |
C4 | C3 | C12 | C13 | 53.4° | 121.7° |
C4 | C3 | C12 | C17 | 124.8° | 58.5° |
C3 | C4 | C25 | H4 | 120.0° | 120.1° |
C3 | C4 | C25 | H4A | 120.0° | 120.1° |
C3 | C4 | C25 | C28 | 21.5° | 33.5° |
C4 | C3 | C2 | H2 | 175.1° | 176.1° |
C4 | C3 | C2 | H2A | 64.9° | 63.4° |
C3 | C4 | H4 | H4A | 120.0° | 119.9° |
C25 | N5 | C26 | C6 | 156.6° | 117.0° |
N5 | C25 | C28 | C11 | 8.5° | 1.2° |
N5 | C25 | C4 | C28 | 176.5° | 179.1° |
C25 | N5 | C26 | H61 | 180.0° | 180.0° |
C25 | N5 | C26 | C27 | 21.8° | 64.9° |
N5 | C25 | C28 | C1 | 175.8° | 178.4° |
N5 | C25 | C4 | H4 | 35.0° | 27.2° |
N5 | C25 | C4 | H4A | 85.0° | 92.5° |
C26 | C6 | C7 | H6 | 180.0° | 180.0° |
C26 | C6 | C7 | C8 | 1.6° | 0.4° |
C6 | C26 | C27 | C9 | 0.2° | 2.3° |
C6 | C26 | N5 | C27 | 178.4° | 178.1° |
C6 | C26 | C27 | N10 | 177.7° | 175.3° |
C6 | C26 | N5 | H61 | 23.4° | 63.0° |
C26 | C6 | C7 | H7 | 178.4° | 179.7° |
C6 | C7 | C8 | H7 | 180.0° | 179.9° |
C6 | C7 | C8 | C9 | 0.5° | 1.3° |
C7 | C6 | C26 | N5 | 180.0° | 176.7° |
C7 | C6 | C26 | C27 | 1.5° | 1.4° |
C6 | C7 | C8 | H8 | 179.5° | 178.9° |
C7 | C8 | C9 | H8 | 180.0° | 179.9° |
C7 | C8 | C9 | C27 | 0.8° | 0.4° |
C8 | C7 | C6 | H6 | 178.4° | 179.7° |
C7 | C8 | C9 | H9 | 179.2° | 179.7° |
C8 | C9 | C27 | H9 | 180.0° | 179.9° |
C8 | C9 | C27 | N10 | 179.0° | 176.2° |
C8 | C9 | C27 | C26 | 0.9° | 1.4° |
C9 | C8 | C7 | H7 | 179.5° | 178.8° |
C9 | C27 | N10 | C11 | 127.7° | 113.1° |
C9 | C27 | C26 | N5 | 178.5° | 175.9° |
C9 | C27 | N10 | C26 | 178.0° | 177.6° |
C27 | C9 | C8 | H8 | 179.2° | 179.7° |
C9 | C27 | N10 | HN10 | 6.1° | 67.0° |
N10 | C11 | C28 | C18 | 115.0° | 121.2° |
N10 | C11 | C28 | H11 | 123.7° | 121.3° |
N10 | C11 | C18 | H11 | 119.3° | 117.6° |
N10 | C11 | C18 | C19 | 98.9° | 59.1° |
N10 | C11 | C18 | C23 | 77.3° | 121.2° |
N10 | C11 | C28 | C25 | 39.6° | 11.6° |
C11 | N10 | C27 | HN10 | 121.6° | 179.9° |
C11 | N10 | C27 | C26 | 50.4° | 64.5° |
N10 | C11 | C28 | C1 | 144.5° | 168.0° |
C28 | C11 | C18 | H11 | 121.4° | 117.6° |
C28 | C11 | C18 | C19 | 20.5° | 65.7° |
C28 | C11 | C18 | C23 | 163.3° | 114.0° |
C11 | C28 | C25 | C4 | 175.6° | 177.9° |
C11 | C28 | C25 | C1 | 175.7° | 179.5° |
C28 | C11 | N10 | C27 | 68.0° | 64.4° |
C28 | C11 | N10 | HN10 | 170.3° | 115.5° |
C12 | C13 | C14 | H13 | 180.0° | 180.0° |
C12 | C13 | C14 | C15 | 1.7° | 0.1° |
C13 | C12 | C17 | C16 | 1.1° | 0.4° |
C13 | C12 | C3 | H3 | 168.7° | 0.7° |
C12 | C13 | C14 | H14 | 178.3° | 180.0° |
C13 | C12 | C17 | H17 | 178.9° | 179.7° |
C17 | C12 | C13 | C14 | 1.1° | 0.2° |
C12 | C17 | C16 | C15 | 2.8° | 0.4° |
C12 | C17 | C16 | H17 | 180.0° | 179.8° |
C17 | C12 | C3 | H3 | 9.5° | 179.4° |
C17 | C12 | C13 | H13 | 178.8° | 179.8° |
C12 | C17 | C16 | H16 | 177.2° | 179.7° |
C13 | C14 | C15 | H14 | 180.0° | 179.9° |
C13 | C14 | C15 | C16 | 0.0° | 0.1° |
C13 | C14 | C15 | H15 | 180.0° | 180.0° |
C14 | C15 | C16 | H15 | 180.0° | 179.9° |
C14 | C15 | C16 | C17 | 2.2° | 0.2° |
C15 | C14 | C13 | H13 | 178.3° | 180.0° |
C14 | C15 | C16 | H16 | 177.8° | 179.9° |
C15 | C16 | C17 | H16 | 180.0° | 179.8° |
C16 | C15 | C14 | H14 | 180.0° | 180.0° |
C15 | C16 | C17 | H17 | 177.2° | 179.7° |
C17 | C16 | C15 | H15 | 177.8° | 179.8° |
C11 | C18 | C19 | C23 | 176.2° | 179.7° |
C11 | C18 | C19 | C20 | 178.2° | 179.9° |
C11 | C18 | C23 | C22 | 178.0° | 179.7° |
C18 | C11 | C28 | C25 | 75.4° | 109.6° |
C18 | C11 | N10 | C27 | 49.6° | 56.8° |
C18 | C11 | C28 | C1 | 100.6° | 70.9° |
C18 | C11 | N10 | HN10 | 72.1° | 123.3° |
C11 | C18 | C19 | H19 | 1.8° | 0.0° |
C11 | C18 | C23 | H23 | 2.0° | 0.4° |
C18 | C19 | C20 | H19 | 180.0° | 179.9° |
C18 | C19 | C20 | CL1 | 179.6° | 180.0° |
C18 | C19 | C20 | C21 | 2.1° | 0.0° |
C19 | C18 | C23 | C22 | 1.6° | 0.6° |
C19 | C18 | C11 | H11 | 141.8° | 176.7° |
C19 | C18 | C23 | H23 | 178.3° | 179.9° |
C19 | C20 | CL1 | C21 | 178.2° | 180.0° |
C19 | C20 | C21 | O21 | 179.4° | 180.0° |
C19 | C20 | C21 | C22 | 1.7° | 0.0° |
C20 | C19 | C18 | C23 | 2.1° | 0.2° |
CL1 | C20 | C21 | O21 | 1.2° | 0.0° |
CL1 | C20 | C21 | C22 | 179.9° | 180.0° |
CL1 | C20 | C19 | H19 | 0.4° | 0.1° |
C20 | C21 | O21 | C22 | 178.9° | 180.0° |
C20 | C21 | C22 | C23 | 1.3° | 0.3° |
C20 | C21 | C22 | O22 | 178.8° | 180.0° |
C21 | C20 | C19 | H19 | 177.9° | 180.0° |
C20 | C21 | O21 | HO21 | 180.0° | 90.0° |
O21 | C21 | C22 | C23 | 179.7° | 179.7° |
O21 | C21 | C22 | O22 | 0.2° | 0.1° |
C21 | C22 | C23 | O22 | 179.9° | 179.7° |
C21 | C22 | O22 | C24 | 178.0° | 180.0° |
C21 | C22 | C23 | C18 | 1.3° | 0.6° |
C22 | C21 | O21 | HO21 | 1.1° | 90.0° |
C21 | C22 | C23 | H23 | 178.7° | 180.0° |
C23 | C22 | O22 | C24 | 1.9° | 0.3° |
C22 | C23 | C18 | H23 | 180.0° | 179.4° |
O22 | C22 | C23 | C18 | 178.8° | 179.7° |
O22 | C22 | C23 | H23 | 1.2° | 0.4° |
C22 | O22 | C24 | H24 | 180.0° | 60.0° |
C22 | O22 | C24 | H24A | 60.0° | 180.0° |
C22 | O22 | C24 | H24B | 60.0° | 60.0° |
O22 | C24 | H24 | H24A | 120.0° | 120.0° |
O22 | C24 | H24 | H24B | 120.0° | 120.0° |
O22 | C24 | H24A | H24B | 120.0° | 120.0° |
C23 | C18 | C11 | H11 | 41.9° | 3.6° |
C23 | C18 | C19 | H19 | 177.9° | 179.7° |
C4 | C25 | N5 | C26 | 176.7° | 132.4° |
C4 | C25 | C28 | C1 | 0.1° | 2.6° |
C25 | C4 | C3 | H3 | 67.3° | 59.6° |
C25 | C4 | H4 | H4A | 120.0° | 119.7° |
C4 | C25 | N5 | H61 | 3.2° | 47.7° |
C28 | C25 | N5 | C26 | 6.9° | 46.7° |
C28 | C25 | C4 | H4 | 141.5° | 153.6° |
C28 | C25 | C4 | H4A | 98.5° | 86.6° |
C28 | C25 | N5 | H61 | 173.2° | 133.3° |
C25 | C28 | C11 | H11 | 163.3° | 133.0° |
N5 | C26 | C27 | N10 | 0.6° | 6.5° |
N5 | C26 | C6 | H6 | 0.0° | 3.4° |
N10 | C27 | C9 | H9 | 0.9° | 3.9° |
C27 | N10 | C11 | H11 | 168.5° | 174.3° |
C27 | C26 | N5 | H61 | 158.2° | 115.1° |
C27 | C26 | C6 | H6 | 178.5° | 178.6° |
C26 | C27 | C9 | H9 | 179.1° | 178.6° |
C26 | C27 | N10 | HN10 | 172.0° | 115.4° |
C28 | C1 | C2 | H2 | 153.9° | 147.7° |
C28 | C1 | C2 | H2A | 86.1° | 92.0° |
C1 | C28 | C11 | H11 | 20.7° | 46.6° |
H2 | C2 | C3 | H3 | 58.8° | 56.5° |
H2A | C2 | C3 | H3 | 178.9° | 177.0° |
H3 | C3 | C4 | H4 | 52.7° | 60.5° |
H3 | C3 | C4 | H4A | 172.7° | 179.6° |
H6 | C6 | C7 | H7 | 1.6° | 0.2° |
H7 | C7 | C8 | H8 | 0.5° | 1.0° |
H8 | C8 | C9 | H9 | 0.8° | 0.2° |
HN10 | N10 | C11 | H11 | 46.8° | 5.9° |
H13 | C13 | C14 | H14 | 1.7° | 0.1° |
H14 | C14 | C15 | H15 | 0.0° | 0.1° |
H15 | C15 | C16 | H16 | 2.2° | 0.0° |
H16 | C16 | C17 | H17 | 2.8° | 0.1° |
H24 | C24 | H24A | H24B | 120.0° | 120.0° |